REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kx9_1_U DATA FIRST_RESID 3 DATA SEQUENCE SISEKMVEAL NRQINAEIYS AYLYLSMASY FDSIGLKGFS NWMRVQWQEE DATA SEQUENCE LMHAMKMFDF VSERGGRVKL YAVEEPPSEW DSPLAAFEHV YEHEVNVTKR DATA SEQUENCE IHELVEMAMQ EKDFATYNFL QWYVAEQVEE EASALDIVEK LRLIGEDKRA DATA SEQUENCE LLFLDKELSL RQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.553 174.600 -0.079 0.000 1.055 3 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 3 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 4 I N 2.848 123.356 120.570 -0.104 0.000 2.634 4 I HA 0.387 4.557 4.170 0.001 0.000 0.284 4 I C 0.894 176.974 176.117 -0.061 0.000 1.124 4 I CA 0.140 61.390 61.300 -0.085 0.000 1.417 4 I CB 1.105 39.031 38.000 -0.123 0.000 1.396 4 I HN 1.000 nan 8.210 nan 0.000 0.571 5 S N 4.646 120.321 115.700 -0.042 0.000 2.584 5 S HA 0.012 4.482 4.470 0.001 0.000 0.270 5 S C 0.906 175.489 174.600 -0.028 0.000 1.346 5 S CA -0.132 58.048 58.200 -0.033 0.000 1.018 5 S CB 1.462 64.646 63.200 -0.027 0.000 0.899 5 S HN 0.805 nan 8.310 nan 0.000 0.542 6 E N 1.648 121.834 120.200 -0.024 0.000 2.107 6 E HA -0.087 4.263 4.350 0.001 0.000 0.191 6 E C 1.887 178.484 176.600 -0.005 0.000 0.982 6 E CA 1.577 57.966 56.400 -0.017 0.000 0.809 6 E CB -0.311 29.379 29.700 -0.016 0.000 0.756 6 E HN 0.796 nan 8.360 nan 0.000 0.459 7 K N -0.631 119.766 120.400 -0.004 0.000 2.063 7 K HA -0.194 4.126 4.320 0.001 0.000 0.208 7 K C 2.033 178.640 176.600 0.011 0.000 1.048 7 K CA 1.763 58.051 56.287 0.002 0.000 0.928 7 K CB -0.169 32.331 32.500 -0.000 0.000 0.713 7 K HN 0.176 nan 8.250 nan 0.000 0.442 8 M N 0.251 119.859 119.600 0.012 0.000 2.200 8 M HA -0.081 4.399 4.480 0.001 0.000 0.265 8 M C 1.665 177.985 176.300 0.033 0.000 1.066 8 M CA 1.269 56.588 55.300 0.030 0.000 1.127 8 M CB 0.016 32.639 32.600 0.039 0.000 1.379 8 M HN -0.036 nan 8.290 nan 0.000 0.420 9 V N 0.422 120.341 119.914 0.009 0.000 2.287 9 V HA -0.312 3.808 4.120 0.001 0.000 0.248 9 V C 2.187 178.299 176.094 0.029 0.000 1.053 9 V CA 2.281 64.580 62.300 -0.001 0.000 1.027 9 V CB -0.922 30.882 31.823 -0.032 0.000 0.646 9 V HN 0.523 nan 8.190 nan 0.000 0.447 10 E N 0.030 120.251 120.200 0.036 0.000 2.051 10 E HA -0.201 4.150 4.350 0.001 0.000 0.192 10 E C 2.336 178.967 176.600 0.053 0.000 0.991 10 E CA 1.342 57.778 56.400 0.059 0.000 0.799 10 E CB -0.372 29.348 29.700 0.033 0.000 0.748 10 E HN 0.607 nan 8.360 nan 0.000 0.449 11 A N 0.948 123.790 122.820 0.037 0.000 1.902 11 A HA -0.164 4.156 4.320 0.001 0.000 0.217 11 A C 2.165 179.780 177.584 0.052 0.000 1.181 11 A CA 1.102 53.161 52.037 0.036 0.000 0.623 11 A CB -0.590 18.431 19.000 0.034 0.000 0.818 11 A HN 0.143 nan 8.150 nan 0.000 0.443 12 L N -0.443 120.818 121.223 0.065 0.000 2.093 12 L HA -0.159 4.181 4.340 0.001 0.000 0.208 12 L C 2.196 179.118 176.870 0.087 0.000 1.085 12 L CA 0.974 55.860 54.840 0.077 0.000 0.755 12 L CB -0.599 41.522 42.059 0.103 0.000 0.904 12 L HN 0.337 nan 8.230 nan 0.000 0.435 13 N N 0.084 118.843 118.700 0.098 0.000 2.166 13 N HA -0.176 4.564 4.740 0.001 0.000 0.186 13 N C 1.943 177.581 175.510 0.213 0.000 1.019 13 N CA 0.972 54.114 53.050 0.154 0.000 0.856 13 N CB -0.222 38.393 38.487 0.213 0.000 0.993 13 N HN 0.089 nan 8.380 nan 0.000 0.426 14 R N 0.895 121.482 120.500 0.145 0.000 2.092 14 R HA -0.035 4.306 4.340 0.001 0.000 0.231 14 R C 2.026 178.382 176.300 0.093 0.000 1.119 14 R CA 1.026 57.179 56.100 0.089 0.000 0.970 14 R CB -0.556 29.746 30.300 0.005 0.000 0.864 14 R HN 0.215 nan 8.270 nan 0.000 0.440 15 Q N 0.165 120.012 119.800 0.079 0.000 2.123 15 Q HA 0.035 4.375 4.340 0.001 0.000 0.199 15 Q C 1.835 177.896 176.000 0.102 0.000 0.966 15 Q CA 1.470 57.313 55.803 0.066 0.000 0.845 15 Q CB -0.162 28.583 28.738 0.012 0.000 0.907 15 Q HN 0.407 nan 8.270 nan 0.000 0.439 16 I N 0.499 121.143 120.570 0.124 0.000 2.163 16 I HA -0.314 3.856 4.170 0.001 0.000 0.243 16 I C 2.113 178.333 176.117 0.173 0.000 1.085 16 I CA 1.554 62.952 61.300 0.164 0.000 1.347 16 I CB -0.402 37.709 38.000 0.184 0.000 1.044 16 I HN 0.355 nan 8.210 nan 0.000 0.408 17 N N 0.903 119.711 118.700 0.180 0.000 2.120 17 N HA -0.175 4.565 4.740 0.001 0.000 0.188 17 N C 1.842 177.470 175.510 0.196 0.000 1.024 17 N CA 1.607 54.769 53.050 0.187 0.000 0.852 17 N CB -0.086 38.528 38.487 0.210 0.000 1.003 17 N HN 0.328 nan 8.380 nan 0.000 0.424 18 A N 0.772 123.700 122.820 0.180 0.000 1.902 18 A HA -0.150 4.170 4.320 0.001 0.000 0.217 18 A C 2.011 179.754 177.584 0.266 0.000 1.181 18 A CA 1.442 53.613 52.037 0.223 0.000 0.623 18 A CB -0.577 18.518 19.000 0.159 0.000 0.818 18 A HN 0.394 nan 8.150 nan 0.000 0.443 19 E N -0.113 120.217 120.200 0.216 0.000 2.077 19 E HA -0.156 4.194 4.350 0.001 0.000 0.193 19 E C 1.988 178.692 176.600 0.173 0.000 0.989 19 E CA 1.186 57.719 56.400 0.221 0.000 0.800 19 E CB -0.395 29.448 29.700 0.238 0.000 0.746 19 E HN 0.743 nan 8.360 nan 0.000 0.452 20 I N 0.407 121.072 120.570 0.157 0.000 2.315 20 I HA -0.278 3.893 4.170 0.001 0.000 0.248 20 I C 2.511 178.730 176.117 0.170 0.000 1.117 20 I CA 0.964 62.329 61.300 0.108 0.000 1.404 20 I CB -0.299 37.749 38.000 0.080 0.000 1.071 20 I HN 0.046 nan 8.210 nan 0.000 0.419 21 Y N 1.509 121.880 120.300 0.119 0.000 2.224 21 Y HA -0.273 4.277 4.550 0.000 0.000 0.289 21 Y C 2.708 178.652 175.900 0.074 0.000 1.146 21 Y CA 1.644 59.831 58.100 0.144 0.000 1.182 21 Y CB -0.338 38.204 38.460 0.136 0.000 0.983 21 Y HN 0.050 nan 8.280 nan 0.000 0.524 22 S N 0.475 116.159 115.700 -0.027 0.000 2.359 22 S HA -0.263 4.207 4.470 0.001 0.000 0.224 22 S C 2.327 176.611 174.600 -0.527 0.000 1.035 22 S CA 1.282 59.300 58.200 -0.303 0.000 1.018 22 S CB -1.002 62.283 63.200 0.142 0.000 0.876 22 S HN 0.667 nan 8.310 nan 0.000 0.448 23 A N 0.670 123.446 122.820 -0.072 0.000 1.892 23 A HA -0.196 4.124 4.320 0.001 0.000 0.218 23 A C 2.025 179.858 177.584 0.415 0.000 1.188 23 A CA 1.906 54.057 52.037 0.190 0.000 0.631 23 A CB -1.033 17.997 19.000 0.049 0.000 0.822 23 A HN 0.544 nan 8.150 nan 0.000 0.447 24 Y N -0.321 120.027 120.300 0.079 0.000 2.200 24 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 24 Y C 2.133 177.886 175.900 -0.244 0.000 1.137 24 Y CA 1.223 59.330 58.100 0.012 0.000 1.163 24 Y CB -0.605 37.856 38.460 0.001 0.000 0.988 24 Y HN 0.280 nan 8.280 nan 0.000 0.518 25 L N -0.688 120.212 121.223 -0.538 0.000 2.042 25 L HA -0.272 4.068 4.340 0.001 0.000 0.210 25 L C 1.941 178.633 176.870 -0.296 0.000 1.076 25 L CA 1.974 56.459 54.840 -0.592 0.000 0.749 25 L CB -1.158 40.321 42.059 -0.968 0.000 0.893 25 L HN 0.174 nan 8.230 nan 0.000 0.432 26 Y N -1.226 119.016 120.300 -0.096 0.000 2.314 26 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 26 Y C 2.299 178.173 175.900 -0.042 0.000 1.129 26 Y CA 0.809 58.893 58.100 -0.026 0.000 1.201 26 Y CB -1.017 37.492 38.460 0.082 0.000 0.999 26 Y HN 0.217 nan 8.280 nan 0.000 0.541 27 L N -0.683 120.548 121.223 0.013 0.000 2.046 27 L HA -0.174 4.166 4.340 0.001 0.000 0.208 27 L C 2.565 179.317 176.870 -0.197 0.000 1.077 27 L CA 1.946 56.629 54.840 -0.261 0.000 0.747 27 L CB -1.063 40.593 42.059 -0.671 0.000 0.896 27 L HN 0.177 nan 8.230 nan 0.000 0.432 28 S N -1.172 114.413 115.700 -0.192 0.000 2.368 28 S HA -0.196 4.274 4.470 0.001 0.000 0.224 28 S C 2.016 176.659 174.600 0.071 0.000 1.029 28 S CA 1.574 59.724 58.200 -0.084 0.000 0.988 28 S CB -0.209 62.950 63.200 -0.069 0.000 0.838 28 S HN 0.510 nan 8.310 nan 0.000 0.462 29 M N 0.872 120.448 119.600 -0.040 0.000 2.159 29 M HA -0.061 4.420 4.480 0.001 0.000 0.263 29 M C 2.437 178.780 176.300 0.071 0.000 1.063 29 M CA 1.376 56.543 55.300 -0.222 0.000 1.110 29 M CB -0.539 31.812 32.600 -0.415 0.000 1.374 29 M HN 0.480 nan 8.290 nan 0.000 0.411 30 A N -0.363 122.537 122.820 0.134 0.000 1.908 30 A HA -0.202 4.118 4.320 0.001 0.000 0.218 30 A C 2.267 179.927 177.584 0.126 0.000 1.181 30 A CA 2.297 54.447 52.037 0.188 0.000 0.627 30 A CB -0.939 18.106 19.000 0.076 0.000 0.818 30 A HN 0.484 nan 8.150 nan 0.000 0.445 31 S N -1.782 113.952 115.700 0.056 0.000 2.368 31 S HA -0.220 4.250 4.470 0.001 0.000 0.225 31 S C 1.920 176.567 174.600 0.078 0.000 1.030 31 S CA 1.702 59.928 58.200 0.043 0.000 0.999 31 S CB -0.610 62.596 63.200 0.009 0.000 0.844 31 S HN 0.700 nan 8.310 nan 0.000 0.459 32 Y N 1.253 121.544 120.300 -0.015 0.000 2.097 32 Y HA -0.168 4.382 4.550 0.001 0.000 0.282 32 Y C 1.770 177.601 175.900 -0.115 0.000 1.152 32 Y CA 2.080 60.138 58.100 -0.070 0.000 1.136 32 Y CB -1.043 37.378 38.460 -0.066 0.000 0.975 32 Y HN 0.376 nan 8.280 nan 0.000 0.498 33 F N 0.589 120.420 119.950 -0.199 0.000 2.161 33 F HA -0.242 4.286 4.527 0.000 0.000 0.300 33 F C 2.282 177.977 175.800 -0.175 0.000 1.089 33 F CA 1.321 59.152 58.000 -0.281 0.000 1.282 33 F CB -0.341 38.652 39.000 -0.011 0.000 1.010 33 F HN 0.112 nan 8.300 nan 0.000 0.485 34 D N -0.134 120.315 120.400 0.082 0.000 2.117 34 D HA -0.165 4.475 4.640 0.001 0.000 0.197 34 D C 2.410 178.697 176.300 -0.022 0.000 0.987 34 D CA 1.772 55.795 54.000 0.038 0.000 0.829 34 D CB -0.487 40.335 40.800 0.036 0.000 0.961 34 D HN 0.277 nan 8.370 nan 0.000 0.460 35 S N 0.605 116.264 115.700 -0.069 0.000 2.419 35 S HA -0.129 4.341 4.470 0.001 0.000 0.233 35 S C 1.911 176.447 174.600 -0.106 0.000 1.016 35 S CA 0.658 58.813 58.200 -0.075 0.000 0.974 35 S CB -0.578 62.588 63.200 -0.056 0.000 0.786 35 S HN 0.517 nan 8.310 nan 0.000 0.492 36 I N -2.948 117.514 120.570 -0.180 0.000 3.914 36 I HA 0.582 4.752 4.170 0.001 0.000 0.333 36 I C 1.151 177.225 176.117 -0.071 0.000 1.449 36 I CA -0.015 61.197 61.300 -0.147 0.000 1.135 36 I CB -0.481 37.373 38.000 -0.243 0.000 1.073 36 I HN 0.332 nan 8.210 nan 0.000 0.401 37 G N 2.523 111.302 108.800 -0.036 0.000 2.160 37 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 37 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 37 G C -0.043 174.873 174.900 0.027 0.000 1.008 37 G CA 0.160 45.260 45.100 -0.000 0.000 0.724 37 G HN 0.470 nan 8.290 nan 0.000 0.514 38 L N -0.299 120.955 121.223 0.052 0.000 2.494 38 L HA 0.401 4.741 4.340 0.001 0.000 0.251 38 L C 1.528 178.484 176.870 0.144 0.000 1.119 38 L CA -0.783 54.121 54.840 0.108 0.000 1.026 38 L CB 0.935 43.033 42.059 0.065 0.000 1.370 38 L HN -0.020 nan 8.230 nan 0.000 0.426 39 K N 1.244 121.703 120.400 0.098 0.000 2.283 39 K HA -0.045 4.276 4.320 0.001 0.000 0.202 39 K C 1.982 178.629 176.600 0.077 0.000 1.048 39 K CA 1.065 57.403 56.287 0.084 0.000 0.948 39 K CB -0.050 32.481 32.500 0.051 0.000 0.742 39 K HN 0.636 nan 8.250 nan 0.000 0.458 40 G N -0.126 108.712 108.800 0.064 0.000 2.414 40 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 40 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 40 G C 1.249 176.128 174.900 -0.034 0.000 1.188 40 G CA 0.463 45.560 45.100 -0.005 0.000 0.783 40 G HN 0.176 nan 8.290 nan 0.000 0.537 41 F N 1.355 121.189 119.950 -0.192 0.000 2.126 41 F HA -0.092 4.435 4.527 0.000 0.000 0.299 41 F C 3.131 178.825 175.800 -0.177 0.000 1.096 41 F CA 1.482 59.234 58.000 -0.414 0.000 1.255 41 F CB -0.479 37.775 39.000 -1.243 0.000 0.997 41 F HN 0.207 nan 8.300 nan 0.000 0.479 42 S N 0.080 115.881 115.700 0.168 0.000 2.370 42 S HA -0.291 4.179 4.470 0.001 0.000 0.226 42 S C 2.037 176.750 174.600 0.188 0.000 1.033 42 S CA 1.866 60.215 58.200 0.247 0.000 1.011 42 S CB -0.619 62.697 63.200 0.194 0.000 0.852 42 S HN 0.507 nan 8.310 nan 0.000 0.457 43 N N -0.378 118.403 118.700 0.135 0.000 2.120 43 N HA -0.160 4.581 4.740 0.001 0.000 0.188 43 N C 1.462 177.050 175.510 0.129 0.000 1.024 43 N CA 1.810 54.922 53.050 0.104 0.000 0.852 43 N CB -0.639 37.886 38.487 0.064 0.000 1.003 43 N HN 0.667 nan 8.380 nan 0.000 0.424 44 W N 0.412 121.699 121.300 -0.022 0.000 2.338 44 W HA -0.152 4.508 4.660 0.000 0.000 0.304 44 W C 1.943 178.475 176.519 0.022 0.000 1.212 44 W CA 1.453 58.790 57.345 -0.012 0.000 1.264 44 W CB -0.094 29.346 29.460 -0.032 0.000 1.142 44 W HN 0.094 nan 8.180 nan 0.000 0.512 45 M N 0.110 119.946 119.600 0.395 0.000 2.175 45 M HA -0.111 4.369 4.480 0.001 0.000 0.264 45 M C 1.952 178.335 176.300 0.139 0.000 1.063 45 M CA 1.708 57.179 55.300 0.285 0.000 1.119 45 M CB -1.442 31.364 32.600 0.345 0.000 1.377 45 M HN 0.070 nan 8.290 nan 0.000 0.415 46 R N -0.521 120.047 120.500 0.114 0.000 2.096 46 R HA -0.071 4.269 4.340 0.001 0.000 0.235 46 R C 2.236 178.579 176.300 0.072 0.000 1.127 46 R CA 1.027 57.194 56.100 0.111 0.000 0.968 46 R CB -0.543 29.802 30.300 0.075 0.000 0.861 46 R HN 0.183 nan 8.270 nan 0.000 0.440 47 V N 0.591 120.468 119.914 -0.062 0.000 2.358 47 V HA -0.224 3.897 4.120 0.001 0.000 0.246 47 V C 2.246 178.175 176.094 -0.276 0.000 1.047 47 V CA 1.700 63.898 62.300 -0.170 0.000 1.035 47 V CB -0.410 31.317 31.823 -0.160 0.000 0.658 47 V HN 0.228 nan 8.190 nan 0.000 0.452 48 Q N -0.224 119.379 119.800 -0.328 0.000 2.119 48 Q HA -0.202 4.139 4.340 0.001 0.000 0.201 48 Q C 2.002 177.995 176.000 -0.011 0.000 0.972 48 Q CA 1.955 57.564 55.803 -0.322 0.000 0.847 48 Q CB -0.449 27.925 28.738 -0.607 0.000 0.903 48 Q HN 0.808 nan 8.270 nan 0.000 0.433 49 W N 0.842 122.091 121.300 -0.084 0.000 2.355 49 W HA -0.240 4.420 4.660 0.000 0.000 0.309 49 W C 1.180 177.582 176.519 -0.196 0.000 1.206 49 W CA 1.767 59.088 57.345 -0.039 0.000 1.284 49 W CB -0.417 29.040 29.460 -0.007 0.000 1.145 49 W HN 0.276 nan 8.180 nan 0.000 0.502 50 Q N 0.431 119.900 119.800 -0.551 0.000 2.124 50 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 50 Q C 2.270 177.769 176.000 -0.835 0.000 0.977 50 Q CA 2.173 57.376 55.803 -0.999 0.000 0.850 50 Q CB -0.534 27.244 28.738 -1.599 0.000 0.901 50 Q HN 0.504 nan 8.270 nan 0.000 0.429 51 E N 0.695 120.545 120.200 -0.583 0.000 2.072 51 E HA -0.194 4.156 4.350 0.001 0.000 0.191 51 E C 1.731 177.998 176.600 -0.555 0.000 0.985 51 E CA 0.751 56.950 56.400 -0.335 0.000 0.801 51 E CB 0.252 29.829 29.700 -0.206 0.000 0.750 51 E HN 0.238 nan 8.360 nan 0.000 0.452 52 E N 0.730 120.712 120.200 -0.363 0.000 2.077 52 E HA -0.165 4.185 4.350 0.001 0.000 0.193 52 E C 2.335 178.841 176.600 -0.157 0.000 0.989 52 E CA 0.710 56.991 56.400 -0.199 0.000 0.800 52 E CB -0.218 29.512 29.700 0.049 0.000 0.746 52 E HN 0.412 nan 8.360 nan 0.000 0.452 53 L N 0.277 121.321 121.223 -0.299 0.000 2.083 53 L HA -0.175 4.166 4.340 0.001 0.000 0.209 53 L C 2.586 179.379 176.870 -0.127 0.000 1.083 53 L CA 0.833 55.503 54.840 -0.283 0.000 0.752 53 L CB -0.453 41.284 42.059 -0.537 0.000 0.899 53 L HN 0.149 nan 8.230 nan 0.000 0.433 54 M N -0.953 118.584 119.600 -0.104 0.000 2.117 54 M HA -0.187 4.294 4.480 0.001 0.000 0.262 54 M C 2.232 178.648 176.300 0.194 0.000 1.065 54 M CA 1.817 57.150 55.300 0.056 0.000 1.114 54 M CB -1.376 31.317 32.600 0.156 0.000 1.361 54 M HN 0.373 nan 8.290 nan 0.000 0.408 55 H N -0.048 119.117 119.070 0.157 0.000 2.353 55 H HA -0.053 4.503 4.556 0.001 0.000 0.300 55 H C 2.192 177.716 175.328 0.327 0.000 1.090 55 H CA 0.937 57.155 56.048 0.283 0.000 1.327 55 H CB 0.012 30.025 29.762 0.417 0.000 1.383 55 H HN 0.452 nan 8.280 nan 0.000 0.508 56 A N 1.384 124.403 122.820 0.331 0.000 1.883 56 A HA -0.190 4.130 4.320 0.001 0.000 0.217 56 A C 2.319 180.051 177.584 0.246 0.000 1.186 56 A CA 1.534 53.721 52.037 0.250 0.000 0.624 56 A CB -0.343 18.737 19.000 0.133 0.000 0.822 56 A HN 0.217 nan 8.150 nan 0.000 0.444 57 M N -0.364 119.325 119.600 0.149 0.000 2.213 57 M HA -0.104 4.377 4.480 0.001 0.000 0.263 57 M C 2.058 178.487 176.300 0.215 0.000 1.062 57 M CA 1.795 57.156 55.300 0.102 0.000 1.105 57 M CB -1.076 31.506 32.600 -0.030 0.000 1.385 57 M HN 0.610 nan 8.290 nan 0.000 0.417 58 K N 0.164 120.703 120.400 0.231 0.000 2.057 58 K HA -0.161 4.159 4.320 0.001 0.000 0.207 58 K C 2.061 178.937 176.600 0.459 0.000 1.049 58 K CA 1.298 57.740 56.287 0.258 0.000 0.931 58 K CB -0.094 32.459 32.500 0.088 0.000 0.714 58 K HN 0.242 nan 8.250 nan 0.000 0.440 59 M N -0.051 119.864 119.600 0.524 0.000 2.200 59 M HA -0.086 4.395 4.480 0.001 0.000 0.265 59 M C 1.863 178.351 176.300 0.313 0.000 1.066 59 M CA 1.214 56.801 55.300 0.478 0.000 1.127 59 M CB -0.124 32.681 32.600 0.342 0.000 1.379 59 M HN 0.231 nan 8.290 nan 0.000 0.420 60 F N 1.347 121.383 119.950 0.143 0.000 2.095 60 F HA -0.322 4.205 4.527 0.001 0.000 0.298 60 F C 1.644 177.469 175.800 0.040 0.000 1.104 60 F CA 2.060 60.103 58.000 0.071 0.000 1.232 60 F CB -0.217 38.814 39.000 0.052 0.000 0.987 60 F HN 0.219 nan 8.300 nan 0.000 0.475 61 D N -0.050 120.579 120.400 0.383 0.000 2.144 61 D HA -0.203 4.437 4.640 0.001 0.000 0.200 61 D C 1.971 178.301 176.300 0.050 0.000 0.978 61 D CA 1.312 55.441 54.000 0.216 0.000 0.833 61 D CB -0.752 40.160 40.800 0.188 0.000 0.961 61 D HN 0.367 nan 8.370 nan 0.000 0.470 62 F N 1.659 121.515 119.950 -0.157 0.000 2.075 62 F HA -0.217 4.311 4.527 0.000 0.000 0.297 62 F C 2.216 177.834 175.800 -0.304 0.000 1.113 62 F CA 1.034 58.793 58.000 -0.403 0.000 1.218 62 F CB -0.452 37.893 39.000 -1.092 0.000 0.984 62 F HN -0.224 nan 8.300 nan 0.000 0.472 63 V N -0.437 119.326 119.914 -0.250 0.000 2.282 63 V HA -0.358 3.762 4.120 0.001 0.000 0.249 63 V C 2.693 178.581 176.094 -0.344 0.000 1.057 63 V CA 2.217 64.327 62.300 -0.316 0.000 1.032 63 V CB -1.280 30.426 31.823 -0.195 0.000 0.645 63 V HN 0.535 nan 8.190 nan 0.000 0.447 64 S N -1.151 114.377 115.700 -0.287 0.000 2.368 64 S HA -0.243 4.227 4.470 0.001 0.000 0.224 64 S C 2.093 176.565 174.600 -0.213 0.000 1.029 64 S CA 1.850 59.910 58.200 -0.233 0.000 0.988 64 S CB -0.294 62.803 63.200 -0.172 0.000 0.838 64 S HN 0.697 nan 8.310 nan 0.000 0.462 65 E N 0.116 120.175 120.200 -0.234 0.000 2.110 65 E HA -0.094 4.256 4.350 0.001 0.000 0.193 65 E C 1.630 178.054 176.600 -0.293 0.000 0.988 65 E CA 0.629 56.896 56.400 -0.221 0.000 0.804 65 E CB 0.045 29.630 29.700 -0.191 0.000 0.745 65 E HN 0.264 nan 8.360 nan 0.000 0.458 66 R N -0.654 119.567 120.500 -0.465 0.000 2.328 66 R HA 0.004 4.345 4.340 0.001 0.000 0.200 66 R C 1.191 177.332 176.300 -0.264 0.000 0.983 66 R CA 0.785 56.626 56.100 -0.433 0.000 1.062 66 R CB 0.075 29.989 30.300 -0.643 0.000 0.956 66 R HN 0.366 nan 8.270 nan 0.000 0.479 67 G N -0.075 108.595 108.800 -0.216 0.000 2.159 67 G HA2 -0.244 3.716 3.960 0.001 0.000 0.256 67 G HA3 -0.244 3.716 3.960 0.001 0.000 0.256 67 G C 0.491 175.300 174.900 -0.151 0.000 0.977 67 G CA 0.139 45.146 45.100 -0.154 0.000 0.652 67 G HN 0.600 nan 8.290 nan 0.000 0.531 68 G N -0.801 107.886 108.800 -0.188 0.000 2.528 68 G HA2 0.614 4.575 3.960 0.001 0.000 0.289 68 G HA3 0.614 4.575 3.960 0.001 0.000 0.289 68 G C -0.166 174.633 174.900 -0.167 0.000 1.192 68 G CA -0.391 44.612 45.100 -0.163 0.000 0.921 68 G HN 0.557 nan 8.290 nan 0.000 0.512 69 R N 0.290 120.704 120.500 -0.144 0.000 2.265 69 R HA 0.433 4.773 4.340 0.001 0.000 0.328 69 R C -0.540 175.645 176.300 -0.192 0.000 0.969 69 R CA -0.476 55.529 56.100 -0.158 0.000 0.832 69 R CB 0.977 31.210 30.300 -0.111 0.000 1.139 69 R HN 0.241 nan 8.270 nan 0.000 0.457 70 V N 5.642 125.376 119.914 -0.300 0.000 2.508 70 V HA 0.231 4.352 4.120 0.001 0.000 0.281 70 V C 0.375 176.312 176.094 -0.261 0.000 1.041 70 V CA 0.026 62.113 62.300 -0.355 0.000 1.016 70 V CB 0.984 32.346 31.823 -0.769 0.000 0.984 70 V HN 0.547 nan 8.190 nan 0.000 0.478 71 K N 5.213 125.471 120.400 -0.236 0.000 2.292 71 K HA 0.553 4.873 4.320 0.001 0.000 0.257 71 K C -1.057 175.236 176.600 -0.513 0.000 0.940 71 K CA -0.568 55.508 56.287 -0.352 0.000 0.811 71 K CB 1.752 34.022 32.500 -0.383 0.000 1.120 71 K HN 0.530 nan 8.250 nan 0.000 0.428 72 L N 4.636 125.607 121.223 -0.421 0.000 2.307 72 L HA 0.415 4.756 4.340 0.001 0.000 0.282 72 L C -0.420 176.181 176.870 -0.448 0.000 1.051 72 L CA -0.822 53.838 54.840 -0.300 0.000 0.804 72 L CB 0.548 42.564 42.059 -0.073 0.000 1.197 72 L HN 0.516 nan 8.230 nan 0.000 0.431 73 Y N 0.776 121.097 120.300 0.035 0.000 2.602 73 Y HA 0.616 5.167 4.550 0.001 0.000 0.330 73 Y C 0.634 176.547 175.900 0.022 0.000 1.114 73 Y CA -1.058 57.056 58.100 0.024 0.000 1.182 73 Y CB 1.390 39.862 38.460 0.020 0.000 1.305 73 Y HN 0.607 nan 8.280 nan 0.000 0.502 74 A N 0.826 123.763 122.820 0.195 0.000 2.555 74 A HA 0.366 4.686 4.320 0.001 0.000 0.233 74 A C -0.629 177.015 177.584 0.100 0.000 1.060 74 A CA -0.207 51.895 52.037 0.108 0.000 0.759 74 A CB -0.284 18.767 19.000 0.085 0.000 0.995 74 A HN 0.481 nan 8.150 nan 0.000 0.506 75 V N 3.086 123.044 119.914 0.074 0.000 2.398 75 V HA 0.208 4.329 4.120 0.001 0.000 0.286 75 V C 0.590 176.779 176.094 0.157 0.000 1.026 75 V CA -0.593 61.768 62.300 0.102 0.000 0.868 75 V CB 1.260 33.089 31.823 0.009 0.000 0.982 75 V HN 1.043 nan 8.190 nan 0.000 0.443 76 E N 3.540 123.832 120.200 0.154 0.000 2.452 76 E HA -0.018 4.332 4.350 0.001 0.000 0.261 76 E C 0.284 177.097 176.600 0.355 0.000 0.987 76 E CA -0.117 56.350 56.400 0.113 0.000 0.926 76 E CB 0.603 30.166 29.700 -0.227 0.000 0.934 76 E HN 0.779 nan 8.360 nan 0.000 0.452 77 E N 5.873 126.217 120.200 0.240 0.000 2.415 77 E HA 0.044 4.394 4.350 0.001 0.000 0.260 77 E C -2.006 174.728 176.600 0.223 0.000 1.016 77 E CA -1.451 55.086 56.400 0.229 0.000 0.924 77 E CB 0.595 30.360 29.700 0.109 0.000 0.961 77 E HN 0.268 nan 8.360 nan 0.000 0.459 78 P HA 0.285 nan 4.420 nan 0.000 0.278 78 P C -2.585 174.698 177.300 -0.028 0.000 1.258 78 P CA -1.591 61.587 63.100 0.131 0.000 0.811 78 P CB 0.095 31.727 31.700 -0.113 0.000 1.063 79 P HA 0.030 nan 4.420 nan 0.000 0.268 79 P C 0.667 177.700 177.300 -0.445 0.000 1.208 79 P CA 0.184 63.080 63.100 -0.340 0.000 0.777 79 P CB 0.114 31.503 31.700 -0.518 0.000 0.875 80 S N -1.375 113.991 115.700 -0.557 0.000 2.520 80 S HA 0.184 4.654 4.470 0.001 0.000 0.219 80 S C 0.404 174.683 174.600 -0.535 0.000 1.028 80 S CA -0.128 57.836 58.200 -0.393 0.000 0.921 80 S CB 0.197 63.275 63.200 -0.204 0.000 0.844 80 S HN 0.334 nan 8.310 nan 0.000 0.495 81 E N 0.419 120.043 120.200 -0.959 0.000 2.288 81 E HA 0.463 4.813 4.350 0.001 0.000 0.268 81 E C -1.560 174.311 176.600 -1.215 0.000 0.885 81 E CA -0.454 55.493 56.400 -0.753 0.000 0.767 81 E CB 1.651 31.120 29.700 -0.385 0.000 1.220 81 E HN 0.374 nan 8.360 nan 0.000 0.427 82 W N 0.898 121.774 121.300 -0.707 0.000 2.950 82 W HA 0.230 4.890 4.660 0.000 0.000 0.340 82 W C 0.536 176.831 176.519 -0.373 0.000 1.139 82 W CA -0.533 56.441 57.345 -0.619 0.000 1.188 82 W CB 1.392 30.343 29.460 -0.850 0.000 1.426 82 W HN 0.463 nan 8.180 nan 0.000 0.531 83 D N 0.790 121.208 120.400 0.030 0.000 2.219 83 D HA -0.072 4.569 4.640 0.001 0.000 0.205 83 D C 0.823 177.205 176.300 0.136 0.000 0.970 83 D CA 1.527 55.567 54.000 0.067 0.000 0.851 83 D CB 0.550 41.392 40.800 0.070 0.000 0.943 83 D HN 0.238 nan 8.370 nan 0.000 0.488 84 S N -2.344 113.462 115.700 0.177 0.000 2.611 84 S HA 0.270 4.741 4.470 0.001 0.000 0.270 84 S C -2.652 172.105 174.600 0.260 0.000 1.131 84 S CA -1.057 57.274 58.200 0.219 0.000 0.826 84 S CB 1.986 65.270 63.200 0.141 0.000 1.095 84 S HN -0.352 nan 8.310 nan 0.000 0.461 85 P HA -0.118 nan 4.420 nan 0.000 0.216 85 P C 1.790 179.293 177.300 0.338 0.000 1.157 85 P CA 0.952 64.268 63.100 0.360 0.000 0.880 85 P CB -0.049 31.665 31.700 0.024 0.000 0.791 86 L N -0.222 121.127 121.223 0.211 0.000 2.013 86 L HA -0.186 4.154 4.340 0.001 0.000 0.212 86 L C 2.204 179.197 176.870 0.204 0.000 1.073 86 L CA 2.362 57.314 54.840 0.187 0.000 0.753 86 L CB -1.646 40.480 42.059 0.112 0.000 0.890 86 L HN -0.089 nan 8.230 nan 0.000 0.432 87 A N -0.443 122.490 122.820 0.187 0.000 1.883 87 A HA -0.120 4.200 4.320 0.001 0.000 0.217 87 A C 2.482 180.207 177.584 0.236 0.000 1.186 87 A CA 2.145 54.317 52.037 0.224 0.000 0.624 87 A CB -1.311 17.834 19.000 0.241 0.000 0.822 87 A HN 0.640 nan 8.150 nan 0.000 0.444 88 A N -1.377 121.461 122.820 0.029 0.000 1.883 88 A HA -0.079 4.241 4.320 0.001 0.000 0.217 88 A C 2.017 179.473 177.584 -0.214 0.000 1.186 88 A CA 1.641 53.400 52.037 -0.464 0.000 0.624 88 A CB -0.757 17.823 19.000 -0.700 0.000 0.822 88 A HN 0.495 nan 8.150 nan 0.000 0.444 89 F N 0.066 120.036 119.950 0.034 0.000 2.259 89 F HA -0.062 4.466 4.527 0.001 0.000 0.298 89 F C 2.409 178.260 175.800 0.085 0.000 1.088 89 F CA 1.568 59.591 58.000 0.039 0.000 1.358 89 F CB -0.103 38.899 39.000 0.003 0.000 1.040 89 F HN 0.315 nan 8.300 nan 0.000 0.505 90 E N -1.011 119.329 120.200 0.233 0.000 2.110 90 E HA -0.225 4.125 4.350 0.001 0.000 0.193 90 E C 1.923 178.612 176.600 0.149 0.000 0.988 90 E CA 1.085 57.582 56.400 0.162 0.000 0.804 90 E CB -0.236 29.507 29.700 0.071 0.000 0.745 90 E HN 0.500 nan 8.360 nan 0.000 0.458 91 H N -0.193 118.975 119.070 0.163 0.000 2.428 91 H HA -0.022 4.534 4.556 0.001 0.000 0.296 91 H C 2.298 177.748 175.328 0.202 0.000 1.062 91 H CA 0.756 56.918 56.048 0.190 0.000 1.350 91 H CB 0.174 30.077 29.762 0.235 0.000 1.403 91 H HN 0.028 nan 8.280 nan 0.000 0.533 92 V N 0.921 120.969 119.914 0.224 0.000 2.287 92 V HA -0.311 3.809 4.120 0.001 0.000 0.248 92 V C 2.280 178.578 176.094 0.339 0.000 1.053 92 V CA 2.089 64.547 62.300 0.264 0.000 1.027 92 V CB -0.800 31.027 31.823 0.006 0.000 0.646 92 V HN 0.382 nan 8.190 nan 0.000 0.447 93 Y N 1.210 121.629 120.300 0.198 0.000 2.114 93 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 93 Y C 2.555 178.549 175.900 0.156 0.000 1.143 93 Y CA 2.191 60.392 58.100 0.169 0.000 1.135 93 Y CB -0.318 38.216 38.460 0.124 0.000 0.980 93 Y HN 0.365 nan 8.280 nan 0.000 0.499 94 E N -1.206 119.092 120.200 0.164 0.000 2.085 94 E HA -0.327 4.023 4.350 0.001 0.000 0.194 94 E C 2.019 178.668 176.600 0.080 0.000 0.994 94 E CA 1.581 58.024 56.400 0.071 0.000 0.801 94 E CB -0.399 29.366 29.700 0.109 0.000 0.743 94 E HN 0.642 nan 8.360 nan 0.000 0.453 95 H N 1.002 120.147 119.070 0.126 0.000 2.321 95 H HA -0.078 4.478 4.556 0.001 0.000 0.300 95 H C 1.902 177.292 175.328 0.103 0.000 1.087 95 H CA 1.598 57.740 56.048 0.157 0.000 1.319 95 H CB 0.196 30.099 29.762 0.234 0.000 1.379 95 H HN 0.018 nan 8.280 nan 0.000 0.501 96 E N 0.047 120.260 120.200 0.022 0.000 2.153 96 E HA -0.108 4.243 4.350 0.001 0.000 0.194 96 E C 2.545 179.042 176.600 -0.173 0.000 0.988 96 E CA 0.923 57.289 56.400 -0.057 0.000 0.811 96 E CB -0.278 29.464 29.700 0.070 0.000 0.746 96 E HN 0.376 nan 8.360 nan 0.000 0.466 97 V N 2.435 122.183 119.914 -0.276 0.000 2.343 97 V HA -0.253 3.868 4.120 0.001 0.000 0.247 97 V C 1.918 177.927 176.094 -0.141 0.000 1.051 97 V CA 1.626 63.778 62.300 -0.248 0.000 1.036 97 V CB -0.485 31.155 31.823 -0.306 0.000 0.654 97 V HN 0.210 nan 8.190 nan 0.000 0.451 98 N N 0.111 118.731 118.700 -0.132 0.000 2.120 98 N HA -0.123 4.618 4.740 0.001 0.000 0.188 98 N C 1.768 177.213 175.510 -0.108 0.000 1.024 98 N CA 1.333 54.325 53.050 -0.097 0.000 0.852 98 N CB -0.575 37.873 38.487 -0.064 0.000 1.003 98 N HN 0.346 nan 8.380 nan 0.000 0.424 99 V N 1.150 120.954 119.914 -0.183 0.000 2.343 99 V HA -0.210 3.910 4.120 0.001 0.000 0.247 99 V C 2.148 178.226 176.094 -0.027 0.000 1.051 99 V CA 1.786 64.024 62.300 -0.103 0.000 1.036 99 V CB -0.964 30.801 31.823 -0.095 0.000 0.654 99 V HN 0.355 nan 8.190 nan 0.000 0.451 100 T N -0.506 114.025 114.554 -0.038 0.000 2.720 100 T HA -0.237 4.113 4.350 0.001 0.000 0.268 100 T C 1.941 176.657 174.700 0.027 0.000 1.037 100 T CA 1.596 63.693 62.100 -0.004 0.000 1.144 100 T CB -0.223 68.628 68.868 -0.030 0.000 0.864 100 T HN 0.464 nan 8.240 nan 0.000 0.444 101 K N 0.633 121.029 120.400 -0.007 0.000 2.097 101 K HA -0.024 4.296 4.320 0.001 0.000 0.206 101 K C 2.612 179.254 176.600 0.069 0.000 1.049 101 K CA 1.066 57.360 56.287 0.012 0.000 0.933 101 K CB -0.082 32.401 32.500 -0.028 0.000 0.717 101 K HN 0.259 nan 8.250 nan 0.000 0.442 102 R N 0.397 120.921 120.500 0.040 0.000 2.075 102 R HA -0.041 4.300 4.340 0.001 0.000 0.232 102 R C 2.231 178.563 176.300 0.053 0.000 1.126 102 R CA 0.991 57.117 56.100 0.044 0.000 0.963 102 R CB -0.264 30.053 30.300 0.027 0.000 0.858 102 R HN 0.112 nan 8.270 nan 0.000 0.435 103 I N 0.356 120.957 120.570 0.051 0.000 2.163 103 I HA -0.280 3.890 4.170 0.001 0.000 0.243 103 I C 2.330 178.479 176.117 0.053 0.000 1.085 103 I CA 1.739 63.060 61.300 0.035 0.000 1.347 103 I CB -1.147 36.879 38.000 0.043 0.000 1.044 103 I HN 0.260 nan 8.210 nan 0.000 0.408 104 H N 1.243 120.312 119.070 -0.001 0.000 2.319 104 H HA -0.195 4.362 4.556 0.001 0.000 0.297 104 H C 2.166 177.507 175.328 0.022 0.000 1.097 104 H CA 2.274 58.327 56.048 0.008 0.000 1.285 104 H CB 0.140 29.907 29.762 0.007 0.000 1.368 104 H HN 0.386 nan 8.280 nan 0.000 0.495 105 E N 0.002 120.292 120.200 0.151 0.000 2.106 105 E HA -0.130 4.220 4.350 0.001 0.000 0.192 105 E C 2.401 179.022 176.600 0.035 0.000 0.984 105 E CA 0.897 57.353 56.400 0.095 0.000 0.806 105 E CB -0.013 29.746 29.700 0.098 0.000 0.750 105 E HN 0.480 nan 8.360 nan 0.000 0.458 106 L N 0.651 121.890 121.223 0.028 0.000 2.083 106 L HA -0.193 4.148 4.340 0.001 0.000 0.209 106 L C 2.411 179.295 176.870 0.024 0.000 1.083 106 L CA 0.763 55.617 54.840 0.024 0.000 0.752 106 L CB -0.215 41.851 42.059 0.011 0.000 0.899 106 L HN 0.073 nan 8.230 nan 0.000 0.433 107 V N -0.397 119.506 119.914 -0.019 0.000 2.358 107 V HA -0.274 3.846 4.120 0.001 0.000 0.246 107 V C 2.307 178.439 176.094 0.065 0.000 1.047 107 V CA 1.743 64.036 62.300 -0.012 0.000 1.035 107 V CB -0.399 31.348 31.823 -0.126 0.000 0.658 107 V HN 0.453 nan 8.190 nan 0.000 0.452 108 E N -0.502 119.682 120.200 -0.026 0.000 2.077 108 E HA -0.270 4.081 4.350 0.001 0.000 0.193 108 E C 2.180 178.810 176.600 0.050 0.000 0.989 108 E CA 1.654 58.058 56.400 0.006 0.000 0.800 108 E CB -0.206 29.484 29.700 -0.018 0.000 0.746 108 E HN 0.543 nan 8.360 nan 0.000 0.452 109 M N 0.460 120.088 119.600 0.047 0.000 2.117 109 M HA -0.176 4.304 4.480 0.001 0.000 0.262 109 M C 2.254 178.595 176.300 0.067 0.000 1.065 109 M CA 1.675 57.005 55.300 0.049 0.000 1.114 109 M CB -0.042 32.583 32.600 0.043 0.000 1.361 109 M HN 0.135 nan 8.290 nan 0.000 0.408 110 A N 0.616 123.503 122.820 0.112 0.000 1.902 110 A HA -0.194 4.126 4.320 0.001 0.000 0.217 110 A C 2.043 179.712 177.584 0.142 0.000 1.181 110 A CA 1.890 54.022 52.037 0.158 0.000 0.623 110 A CB -0.671 18.485 19.000 0.260 0.000 0.818 110 A HN 0.632 nan 8.150 nan 0.000 0.443 111 M N -1.035 118.664 119.600 0.165 0.000 2.086 111 M HA -0.208 4.272 4.480 0.001 0.000 0.261 111 M C 2.525 178.840 176.300 0.024 0.000 1.067 111 M CA 1.904 57.243 55.300 0.064 0.000 1.116 111 M CB -0.475 32.157 32.600 0.052 0.000 1.348 111 M HN 0.562 nan 8.290 nan 0.000 0.407 112 Q N 1.317 121.134 119.800 0.029 0.000 2.096 112 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 112 Q C 0.996 176.985 176.000 -0.018 0.000 0.982 112 Q CA 1.699 57.507 55.803 0.009 0.000 0.850 112 Q CB -0.084 28.664 28.738 0.015 0.000 0.901 112 Q HN 0.618 nan 8.270 nan 0.000 0.422 113 E N 0.141 120.325 120.200 -0.026 0.000 2.465 113 E HA 0.032 4.383 4.350 0.001 0.000 0.191 113 E C -0.368 176.148 176.600 -0.140 0.000 1.053 113 E CA -0.184 56.180 56.400 -0.059 0.000 0.869 113 E CB 0.211 29.890 29.700 -0.035 0.000 0.977 113 E HN 0.235 nan 8.360 nan 0.000 0.483 114 K N 1.693 121.981 120.400 -0.186 0.000 3.071 114 K HA -0.181 4.139 4.320 0.001 0.000 0.262 114 K C -0.410 175.800 176.600 -0.649 0.000 0.977 114 K CA 0.564 56.558 56.287 -0.489 0.000 0.721 114 K CB -1.017 31.180 32.500 -0.505 0.000 1.293 114 K HN 0.124 nan 8.250 nan 0.000 0.475 115 D N 0.340 120.580 120.400 -0.267 0.000 2.522 115 D HA 0.084 4.725 4.640 0.001 0.000 0.218 115 D C 0.670 177.015 176.300 0.074 0.000 1.149 115 D CA -0.441 53.490 54.000 -0.115 0.000 0.981 115 D CB 0.016 40.827 40.800 0.019 0.000 1.041 115 D HN 0.021 nan 8.370 nan 0.000 0.518 116 F N 1.783 121.800 119.950 0.112 0.000 2.234 116 F HA -0.030 4.497 4.527 0.001 0.000 0.299 116 F C 2.469 178.405 175.800 0.227 0.000 1.087 116 F CA 0.709 58.793 58.000 0.140 0.000 1.340 116 F CB -1.034 38.010 39.000 0.072 0.000 1.031 116 F HN 0.434 nan 8.300 nan 0.000 0.500 117 A N -0.416 122.630 122.820 0.376 0.000 1.898 117 A HA -0.145 4.175 4.320 0.001 0.000 0.216 117 A C 2.297 180.149 177.584 0.448 0.000 1.181 117 A CA 2.205 54.468 52.037 0.376 0.000 0.620 117 A CB -1.242 17.944 19.000 0.310 0.000 0.819 117 A HN 0.334 nan 8.150 nan 0.000 0.442 118 T N -1.658 113.157 114.554 0.436 0.000 2.812 118 T HA -0.122 4.229 4.350 0.001 0.000 0.264 118 T C 1.767 176.631 174.700 0.274 0.000 1.042 118 T CA 1.465 63.795 62.100 0.385 0.000 1.140 118 T CB -0.450 68.627 68.868 0.348 0.000 0.870 118 T HN 0.539 nan 8.240 nan 0.000 0.445 119 Y N 2.759 123.176 120.300 0.194 0.000 2.081 119 Y HA -0.294 4.257 4.550 0.001 0.000 0.280 119 Y C 2.443 178.425 175.900 0.136 0.000 1.163 119 Y CA 1.975 60.170 58.100 0.158 0.000 1.135 119 Y CB -0.531 38.050 38.460 0.202 0.000 0.970 119 Y HN 0.192 nan 8.280 nan 0.000 0.498 120 N N -0.379 118.505 118.700 0.306 0.000 2.120 120 N HA -0.252 4.488 4.740 0.001 0.000 0.188 120 N C 1.786 177.336 175.510 0.067 0.000 1.024 120 N CA 1.583 54.738 53.050 0.175 0.000 0.852 120 N CB -0.788 37.847 38.487 0.247 0.000 1.003 120 N HN 0.425 nan 8.380 nan 0.000 0.424 121 F N 0.888 120.780 119.950 -0.097 0.000 2.161 121 F HA -0.015 4.513 4.527 0.000 0.000 0.300 121 F C 1.681 177.422 175.800 -0.098 0.000 1.089 121 F CA 1.171 59.017 58.000 -0.257 0.000 1.282 121 F CB -0.214 38.240 39.000 -0.910 0.000 1.010 121 F HN 0.087 nan 8.300 nan 0.000 0.485 122 L N -0.074 121.068 121.223 -0.135 0.000 2.376 122 L HA -0.162 4.179 4.340 0.001 0.000 0.219 122 L C 2.367 179.175 176.870 -0.103 0.000 1.133 122 L CA 0.348 55.118 54.840 -0.117 0.000 0.816 122 L CB -0.670 41.327 42.059 -0.104 0.000 0.933 122 L HN 0.141 nan 8.230 nan 0.000 0.449 123 Q N -0.840 118.855 119.800 -0.176 0.000 2.181 123 Q HA -0.260 4.081 4.340 0.001 0.000 0.205 123 Q C 1.856 177.793 176.000 -0.106 0.000 0.980 123 Q CA 1.629 57.336 55.803 -0.161 0.000 0.862 123 Q CB -0.542 28.108 28.738 -0.147 0.000 0.905 123 Q HN 0.626 nan 8.270 nan 0.000 0.429 124 W N 0.431 121.550 121.300 -0.302 0.000 2.338 124 W HA -0.253 4.407 4.660 0.001 0.000 0.304 124 W C 1.538 177.797 176.519 -0.433 0.000 1.212 124 W CA 1.513 58.623 57.345 -0.392 0.000 1.264 124 W CB -0.359 28.765 29.460 -0.562 0.000 1.142 124 W HN 0.151 nan 8.180 nan 0.000 0.512 125 Y N -0.777 119.456 120.300 -0.112 0.000 2.263 125 Y HA -0.195 4.356 4.550 0.000 0.000 0.292 125 Y C 2.457 178.217 175.900 -0.233 0.000 1.130 125 Y CA 1.626 59.619 58.100 -0.179 0.000 1.179 125 Y CB -1.181 37.239 38.460 -0.065 0.000 0.998 125 Y HN -0.263 nan 8.280 nan 0.000 0.532 126 V N 0.039 119.920 119.914 -0.055 0.000 2.252 126 V HA -0.393 3.727 4.120 0.001 0.000 0.249 126 V C 2.520 178.520 176.094 -0.158 0.000 1.056 126 V CA 2.013 64.263 62.300 -0.084 0.000 1.022 126 V CB -1.393 30.377 31.823 -0.089 0.000 0.641 126 V HN 0.478 nan 8.190 nan 0.000 0.445 127 A N -0.116 122.552 122.820 -0.253 0.000 1.902 127 A HA -0.255 4.065 4.320 0.001 0.000 0.217 127 A C 2.199 179.557 177.584 -0.376 0.000 1.181 127 A CA 2.016 53.876 52.037 -0.294 0.000 0.623 127 A CB -0.545 18.254 19.000 -0.336 0.000 0.818 127 A HN 0.593 nan 8.150 nan 0.000 0.443 128 E N -0.322 119.512 120.200 -0.610 0.000 2.153 128 E HA -0.194 4.157 4.350 0.001 0.000 0.194 128 E C 2.081 178.510 176.600 -0.285 0.000 0.988 128 E CA 1.437 57.453 56.400 -0.639 0.000 0.811 128 E CB -0.200 28.801 29.700 -1.166 0.000 0.746 128 E HN 0.524 nan 8.360 nan 0.000 0.466 129 Q N -0.074 119.616 119.800 -0.184 0.000 2.079 129 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 129 Q C 2.372 178.349 176.000 -0.038 0.000 0.974 129 Q CA 1.343 57.111 55.803 -0.058 0.000 0.840 129 Q CB -0.498 28.227 28.738 -0.022 0.000 0.898 129 Q HN 0.297 nan 8.270 nan 0.000 0.430 130 V N 1.440 121.317 119.914 -0.062 0.000 2.282 130 V HA -0.287 3.833 4.120 0.001 0.000 0.249 130 V C 2.367 178.454 176.094 -0.011 0.000 1.057 130 V CA 2.278 64.561 62.300 -0.029 0.000 1.032 130 V CB -0.590 31.204 31.823 -0.048 0.000 0.645 130 V HN 0.463 nan 8.190 nan 0.000 0.447 131 E N -0.160 120.009 120.200 -0.052 0.000 2.077 131 E HA -0.246 4.104 4.350 0.001 0.000 0.193 131 E C 2.198 178.822 176.600 0.039 0.000 0.989 131 E CA 1.545 57.930 56.400 -0.026 0.000 0.800 131 E CB -0.066 29.583 29.700 -0.085 0.000 0.746 131 E HN 0.718 nan 8.360 nan 0.000 0.452 132 E N 0.323 120.552 120.200 0.049 0.000 2.072 132 E HA -0.173 4.178 4.350 0.001 0.000 0.191 132 E C 2.129 178.835 176.600 0.177 0.000 0.985 132 E CA 0.939 57.416 56.400 0.128 0.000 0.801 132 E CB -0.021 29.763 29.700 0.139 0.000 0.750 132 E HN 0.342 nan 8.360 nan 0.000 0.452 133 E N 0.686 120.970 120.200 0.139 0.000 2.070 133 E HA -0.233 4.118 4.350 0.001 0.000 0.197 133 E C 2.111 178.884 176.600 0.288 0.000 1.004 133 E CA 1.033 57.557 56.400 0.207 0.000 0.805 133 E CB -0.144 29.633 29.700 0.129 0.000 0.744 133 E HN 0.206 nan 8.360 nan 0.000 0.451 134 A N 0.966 123.892 122.820 0.177 0.000 1.877 134 A HA -0.195 4.125 4.320 0.001 0.000 0.216 134 A C 2.377 180.037 177.584 0.126 0.000 1.186 134 A CA 1.775 53.890 52.037 0.130 0.000 0.620 134 A CB -0.507 18.538 19.000 0.075 0.000 0.822 134 A HN 0.130 nan 8.150 nan 0.000 0.443 135 S N -0.070 115.723 115.700 0.156 0.000 2.359 135 S HA -0.092 4.378 4.470 0.001 0.000 0.224 135 S C 2.333 177.040 174.600 0.178 0.000 1.035 135 S CA 1.358 59.667 58.200 0.182 0.000 1.018 135 S CB -0.550 62.820 63.200 0.282 0.000 0.876 135 S HN 0.818 nan 8.310 nan 0.000 0.448 136 A N 1.229 124.213 122.820 0.274 0.000 1.902 136 A HA -0.043 4.278 4.320 0.001 0.000 0.217 136 A C 2.121 179.797 177.584 0.152 0.000 1.181 136 A CA 1.337 53.546 52.037 0.286 0.000 0.623 136 A CB -0.734 18.523 19.000 0.429 0.000 0.818 136 A HN 0.397 nan 8.150 nan 0.000 0.443 137 L N 0.468 121.769 121.223 0.129 0.000 2.046 137 L HA -0.176 4.165 4.340 0.001 0.000 0.208 137 L C 2.084 178.895 176.870 -0.099 0.000 1.077 137 L CA 2.593 57.370 54.840 -0.105 0.000 0.747 137 L CB -0.701 41.249 42.059 -0.181 0.000 0.896 137 L HN 0.534 nan 8.230 nan 0.000 0.432 138 D N -0.336 120.030 120.400 -0.056 0.000 2.116 138 D HA -0.249 4.392 4.640 0.001 0.000 0.193 138 D C 2.183 178.391 176.300 -0.154 0.000 0.998 138 D CA 1.948 55.898 54.000 -0.084 0.000 0.836 138 D CB -0.042 40.727 40.800 -0.051 0.000 0.951 138 D HN 0.500 nan 8.370 nan 0.000 0.449 139 I N 0.057 120.483 120.570 -0.241 0.000 2.252 139 I HA -0.223 3.947 4.170 0.001 0.000 0.245 139 I C 2.664 178.571 176.117 -0.350 0.000 1.102 139 I CA 0.314 61.342 61.300 -0.454 0.000 1.385 139 I CB -0.107 37.311 38.000 -0.970 0.000 1.064 139 I HN -0.088 nan 8.210 nan 0.000 0.414 140 V N 0.958 120.747 119.914 -0.208 0.000 2.282 140 V HA -0.332 3.788 4.120 0.001 0.000 0.249 140 V C 2.382 178.418 176.094 -0.097 0.000 1.057 140 V CA 2.135 64.380 62.300 -0.092 0.000 1.032 140 V CB -0.727 31.058 31.823 -0.063 0.000 0.645 140 V HN 0.461 nan 8.190 nan 0.000 0.447 141 E N -0.227 119.905 120.200 -0.113 0.000 2.058 141 E HA -0.237 4.113 4.350 0.001 0.000 0.194 141 E C 2.348 178.900 176.600 -0.080 0.000 0.997 141 E CA 1.244 57.590 56.400 -0.091 0.000 0.801 141 E CB -0.210 29.437 29.700 -0.089 0.000 0.746 141 E HN 0.461 nan 8.360 nan 0.000 0.450 142 K N 0.648 120.987 120.400 -0.102 0.000 2.063 142 K HA -0.144 4.177 4.320 0.001 0.000 0.208 142 K C 2.248 178.812 176.600 -0.059 0.000 1.048 142 K CA 0.984 57.218 56.287 -0.087 0.000 0.928 142 K CB -0.437 31.991 32.500 -0.120 0.000 0.713 142 K HN 0.213 nan 8.250 nan 0.000 0.442 143 L N 0.469 121.654 121.223 -0.063 0.000 2.156 143 L HA -0.108 4.233 4.340 0.001 0.000 0.208 143 L C 2.603 179.473 176.870 0.000 0.000 1.095 143 L CA 0.980 55.814 54.840 -0.011 0.000 0.770 143 L CB -0.211 41.854 42.059 0.010 0.000 0.914 143 L HN 0.146 nan 8.230 nan 0.000 0.439 144 R N -0.677 119.815 120.500 -0.013 0.000 2.066 144 R HA -0.164 4.177 4.340 0.001 0.000 0.232 144 R C 2.164 178.457 176.300 -0.011 0.000 1.131 144 R CA 1.009 57.104 56.100 -0.008 0.000 0.955 144 R CB -0.533 29.756 30.300 -0.019 0.000 0.851 144 R HN 0.139 nan 8.270 nan 0.000 0.432 145 L N 1.271 122.481 121.223 -0.022 0.000 2.012 145 L HA -0.149 4.192 4.340 0.001 0.000 0.210 145 L C 2.100 178.960 176.870 -0.016 0.000 1.073 145 L CA 1.603 56.429 54.840 -0.023 0.000 0.748 145 L CB -0.473 41.566 42.059 -0.034 0.000 0.891 145 L HN 0.155 nan 8.230 nan 0.000 0.431 146 I N -1.221 119.343 120.570 -0.010 0.000 2.226 146 I HA -0.181 3.990 4.170 0.001 0.000 0.245 146 I C 1.947 178.069 176.117 0.007 0.000 1.100 146 I CA 0.924 62.225 61.300 0.001 0.000 1.374 146 I CB -0.837 37.175 38.000 0.020 0.000 1.057 146 I HN 0.505 nan 8.210 nan 0.000 0.413 147 G N 0.811 109.617 108.800 0.010 0.000 2.629 147 G HA2 -0.411 3.550 3.960 0.001 0.000 0.313 147 G HA3 -0.411 3.550 3.960 0.001 0.000 0.313 147 G C 0.586 175.498 174.900 0.019 0.000 1.217 147 G CA 0.812 45.921 45.100 0.014 0.000 0.994 147 G HN 0.387 nan 8.290 nan 0.000 0.549 148 E N 1.292 121.502 120.200 0.016 0.000 2.444 148 E HA 0.249 4.599 4.350 0.001 0.000 0.191 148 E C 0.240 176.850 176.600 0.016 0.000 1.041 148 E CA 0.215 56.625 56.400 0.017 0.000 0.883 148 E CB 0.315 30.024 29.700 0.015 0.000 1.024 148 E HN 0.393 nan 8.360 nan 0.000 0.470 149 D N 0.656 121.066 120.400 0.016 0.000 2.383 149 D HA 0.035 4.676 4.640 0.001 0.000 0.245 149 D C 1.211 177.527 176.300 0.027 0.000 1.263 149 D CA 0.184 54.193 54.000 0.015 0.000 0.936 149 D CB 0.541 41.344 40.800 0.006 0.000 1.053 149 D HN 0.129 nan 8.370 nan 0.000 0.507 150 K N 3.453 123.869 120.400 0.027 0.000 2.097 150 K HA -0.205 4.116 4.320 0.001 0.000 0.206 150 K C 2.283 178.913 176.600 0.051 0.000 1.049 150 K CA 2.020 58.328 56.287 0.035 0.000 0.933 150 K CB -0.991 31.526 32.500 0.027 0.000 0.717 150 K HN 0.533 nan 8.250 nan 0.000 0.442 151 R N 0.357 120.883 120.500 0.044 0.000 2.073 151 R HA 0.302 4.642 4.340 0.001 0.000 0.234 151 R C 2.816 179.171 176.300 0.091 0.000 1.134 151 R CA 1.959 58.095 56.100 0.060 0.000 0.952 151 R CB -1.467 28.852 30.300 0.032 0.000 0.850 151 R HN 0.821 nan 8.270 nan 0.000 0.433 152 A N 0.542 123.397 122.820 0.059 0.000 1.898 152 A HA 0.078 4.398 4.320 0.001 0.000 0.216 152 A C 2.396 180.061 177.584 0.135 0.000 1.181 152 A CA 1.515 53.592 52.037 0.068 0.000 0.620 152 A CB -0.445 18.564 19.000 0.015 0.000 0.819 152 A HN 0.471 nan 8.150 nan 0.000 0.442 153 L N 0.025 121.316 121.223 0.114 0.000 2.012 153 L HA -0.135 4.205 4.340 0.001 0.000 0.210 153 L C 2.273 179.259 176.870 0.194 0.000 1.073 153 L CA 1.749 56.679 54.840 0.150 0.000 0.748 153 L CB -0.490 41.620 42.059 0.085 0.000 0.891 153 L HN 0.422 nan 8.230 nan 0.000 0.431 154 L N -2.118 119.194 121.223 0.147 0.000 2.201 154 L HA -0.202 4.139 4.340 0.001 0.000 0.212 154 L C 2.406 179.347 176.870 0.117 0.000 1.105 154 L CA 1.059 55.974 54.840 0.125 0.000 0.775 154 L CB -0.629 41.485 42.059 0.091 0.000 0.913 154 L HN 0.276 nan 8.230 nan 0.000 0.440 155 F N 0.605 120.565 119.950 0.018 0.000 2.128 155 F HA -0.227 4.300 4.527 0.001 0.000 0.295 155 F C 2.285 178.062 175.800 -0.039 0.000 1.100 155 F CA 1.207 59.201 58.000 -0.010 0.000 1.260 155 F CB -0.009 38.982 39.000 -0.015 0.000 1.009 155 F HN -0.078 nan 8.300 nan 0.000 0.476 156 L N 0.895 122.223 121.223 0.175 0.000 2.042 156 L HA -0.228 4.113 4.340 0.001 0.000 0.210 156 L C 1.904 178.629 176.870 -0.242 0.000 1.076 156 L CA 2.395 57.217 54.840 -0.031 0.000 0.749 156 L CB -1.331 40.723 42.059 -0.008 0.000 0.893 156 L HN 0.276 nan 8.230 nan 0.000 0.432 157 D N -0.757 119.605 120.400 -0.062 0.000 2.116 157 D HA -0.289 4.351 4.640 0.001 0.000 0.193 157 D C 2.183 178.383 176.300 -0.167 0.000 0.998 157 D CA 1.534 55.488 54.000 -0.078 0.000 0.836 157 D CB -0.014 40.894 40.800 0.180 0.000 0.951 157 D HN 0.165 nan 8.370 nan 0.000 0.449 158 K N 0.740 121.034 120.400 -0.177 0.000 2.026 158 K HA -0.135 4.185 4.320 0.001 0.000 0.208 158 K C 1.980 178.427 176.600 -0.256 0.000 1.048 158 K CA 1.512 57.663 56.287 -0.226 0.000 0.929 158 K CB -0.244 32.065 32.500 -0.318 0.000 0.713 158 K HN 0.299 nan 8.250 nan 0.000 0.439 159 E N -0.320 119.689 120.200 -0.318 0.000 2.058 159 E HA -0.188 4.162 4.350 0.001 0.000 0.194 159 E C 1.794 178.291 176.600 -0.172 0.000 0.997 159 E CA 1.221 57.477 56.400 -0.239 0.000 0.801 159 E CB -0.150 29.432 29.700 -0.196 0.000 0.746 159 E HN 0.078 nan 8.360 nan 0.000 0.450 160 L N 1.027 122.108 121.223 -0.237 0.000 2.131 160 L HA -0.152 4.189 4.340 0.001 0.000 0.210 160 L C 2.500 179.330 176.870 -0.067 0.000 1.092 160 L CA 1.762 56.497 54.840 -0.176 0.000 0.759 160 L CB -0.897 40.886 42.059 -0.460 0.000 0.903 160 L HN 0.127 nan 8.230 nan 0.000 0.435 161 S N -1.530 114.113 115.700 -0.096 0.000 2.507 161 S HA -0.089 4.382 4.470 0.001 0.000 0.235 161 S C 1.767 176.348 174.600 -0.031 0.000 0.988 161 S CA 0.660 58.833 58.200 -0.045 0.000 0.944 161 S CB -0.479 62.690 63.200 -0.053 0.000 0.762 161 S HN 0.472 nan 8.310 nan 0.000 0.526 162 L N 0.207 121.403 121.223 -0.044 0.000 2.509 162 L HA 0.257 4.597 4.340 0.001 0.000 0.222 162 L C 1.670 178.534 176.870 -0.010 0.000 1.123 162 L CA -0.108 54.713 54.840 -0.032 0.000 0.856 162 L CB -0.286 41.743 42.059 -0.049 0.000 0.985 162 L HN 0.235 nan 8.230 nan 0.000 0.456 163 R N 1.543 122.046 120.500 0.005 0.000 2.623 163 R HA 0.092 4.432 4.340 0.001 0.000 0.271 163 R C -0.465 175.839 176.300 0.007 0.000 1.043 163 R CA 0.502 56.605 56.100 0.005 0.000 1.083 163 R CB 0.513 30.815 30.300 0.002 0.000 0.974 163 R HN 0.234 nan 8.270 nan 0.000 0.436 164 Q N 2.308 122.116 119.800 0.013 0.000 2.433 164 Q HA 0.319 4.660 4.340 0.001 0.000 0.279 164 Q C -1.225 174.835 176.000 0.100 0.000 1.105 164 Q CA -0.735 55.095 55.803 0.045 0.000 0.815 164 Q CB 2.334 31.084 28.738 0.021 0.000 1.403 164 Q HN 0.534 nan 8.270 nan 0.000 0.435 165 F N 0.000 119.926 119.950 -0.040 0.000 2.286 165 F HA 0.000 4.527 4.527 0.000 0.000 0.279 165 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 165 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574